Marchantin J
PubChem CID: 5319277
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| Compound Synonyms | Marchantin J, 107110-23-6, 8-methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol, 7,8,19,20-Tetrahydro-8-methoxy-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,23,, 8-methoxy-2,15-dioxapentacyclo(22.2.2.13,7.110,14.016,21)triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol, DTXSID601347233 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C29H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTBAZAYHHTYKFG-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -4.08 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.567 |
| Compound Name | Marchantin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.742457333333334 |
| Inchi | InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3 |
| Smiles | COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=CC1=CC(=C5O)O)C=CC(=C3O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients